4-[2,6-bis(oxidanylidene)-1,3-di(propanoyl)-7H-purin-8-yl]benzenesulfonic acid

Systemtic Name: 4-[2,6-bis(oxidanylidene)-1,3-di(propanoyl)-7H-purin-8-yl]benzenesulfonic acid Openeye Name: 4-[2,6-dioxo-1,3-di(propanoyl)-7H-purin-8-yl]benzenesulfonic acid CAS Name: 4-[2,6-dioxo-1,3-bis(1-oxopropyl)-7H-purin-8-yl]benzenesulfonic acid IUPAC Name: 4-[2,6-dioxo-1,3-di(propanoyl)-7H-purin-8-yl]benzenesulfonic acid Traditional Name: 4-(2,6-diketo-1,3-dipropionyl-7H-purin-8-yl)besylic acid Formula: C17H16N4O7S MolecularWeight: 420.39654

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1C2=C(C(=O)N(C1=O)C(=O)CC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

Isomeric SMILES

CCC(=O)N1C2=C(C(=O)N(C1=O)C(=O)CC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C17H16N4O7S/c1-3-11(22)20-15-13(16(24)21(17(20)25)12(23)4-2)18-14(19-15)9-5-7-10(8-6-9)29(26,27)28/h5-8H,3-4H2,1-2H3,(H,18,19)(H,26,27,28)